Ringga Satria Putra, Rifqi Hilman, Iin Lailatul Khoirunnisa, Balqis Balqis
The compound alpha asaron (α-asarone) is a member of phenylpropene which is biosynthetic through the shikimate pathway in some types of plants. Acorus calamus or also known as jerango is one of the species of the acoraceae tribe that contains α-asarone compounds, especially in the rhizoma section. This study aims to screen in silico by predicting biological activity and interaction with its biological targets. The α-asarone compound was obtained from the PubChem web-database and the biological target compound α-asarone was obtained from the web protein database (RCSB PDB) is Caspase-3 (CASP-3). Prediction of biological activity using Pass Online. The interaction of α-asarone compounds with the CASP-3 protein was obtained through docking using AutoDock Vina software in PyRx and Discovery Studio. Visualization of docking results is using PyMol. The results of predicting biological activity using Pass Online showed that α-asarone was a CASP-3 stimulant with a Pa value of 0.768. This suggests that the compound α-asarone has the potential to be a cancer drug. The results of docking α-asarone compounds with CASP-3 proteins showed a binding affinity value of -5.2 kcal / mol. Results showed the interaction of α-asarone and Caspase-3 protein consist of two hydrogen and seven hydrophobic bonds. © 2025 American Institute of Physics Inc.. All rights reserved.
Department of Biology, Faculty of Mathematics and Natural Science, State University Malang, Malang, 65145, Indonesia
